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MassBank Record: MSBNK-RIKEN-PR100747

L-allo-Threonine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR100747
RECORD_TITLE: L-allo-Threonine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: L-allo-Threonine
CH$NAME: allo-Thr
CH$NAME: L-Allothreonine
CH$NAME: (2S,3S)-2-Amino-3-hydroxybutyric Acid
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C4H9NO3
CH$EXACT_MASS: 119.05824
CH$SMILES: CC(O)C(N)C(O)=O
CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1
CH$LINK: CAS 28954-12-3
CH$LINK: CHEMSPIDER 89699
CH$LINK: KAPPAVIEW KPC00668
CH$LINK: KEGG C05519
CH$LINK: PUBCHEM CID:99289
CH$LINK: INCHIKEY AYFVYJQAPQTCCC-HRFVKAFMSA-N
CH$LINK: COMPTOX DTXSID10183151

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 118.05044
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00xr-9500000000-b69e5e49d69cc04d88f7
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  74.0254 105.8 999
  118.0504 63.71 602
//

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